#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1siv s GLN 2 N 0.00 0.32 -0.24 -0.52 0.74 -1.26 -5.12 119.66 113.58 1siv s GLN 2 Ca 0.00 0.04 -0.02 0.00 0.05 0.00 0.00 55.36 55.43 1siv s GLN 2 Cb 0.00 -0.47 0.02 0.00 1.10 0.00 0.00 33.01 33.66 1siv s GLN 2 CO 0.00 -0.10 -0.06 -0.06 -0.55 0.00 0.00 175.29 174.51 1siv s PHE 3 N 0.86 3.04 -0.49 1.67 0.08 -1.26 -4.96 117.98 116.92 1siv s PHE 3 Ca -0.09 -1.45 0.26 0.00 0.12 0.00 0.00 56.93 55.77 1siv s PHE 3 Cb -0.12 -2.06 0.90 0.00 -0.57 0.00 0.00 43.02 41.16 1siv s PHE 3 CO -0.01 -0.70 1.76 0.66 -0.10 0.00 0.00 175.22 176.83 1siv h SER 4 N 8.03 0.00 -0.28 1.36 4.64 -2.00 -3.48 113.55 121.83 1siv h SER 4 Ca -0.35 0.00 -0.12 0.00 -0.47 0.00 0.00 61.79 60.85 1siv h SER 4 Cb 1.12 0.00 -0.05 0.00 -0.31 0.00 0.00 62.40 63.16 1siv h SER 4 CO 0.58 0.00 -0.11 0.18 -0.87 0.00 0.00 176.83 176.62 1siv n LEU 5 N -2.46 -0.20 0.15 5.97 4.77 -1.26 -4.87 117.00 119.10 1siv n LEU 5 Ca 0.03 0.14 0.13 0.00 -0.03 0.00 0.00 56.01 56.29 1siv n LEU 5 Cb 0.35 -1.61 0.46 0.00 -2.33 0.00 0.00 43.42 40.29 1siv n LEU 5 CO 0.26 -0.53 0.88 -0.50 -1.33 0.00 0.00 177.39 176.17 1siv h TRP 6 N 0.00 0.00 -3.62 -1.77 4.06 -2.03 -3.43 115.95 109.17 1siv h TRP 6 Ca -0.12 0.00 -0.28 0.00 2.06 0.00 0.00 58.89 60.55 1siv h TRP 6 Cb 0.60 0.00 -0.15 0.00 -1.00 0.00 0.00 29.16 28.61 1siv h TRP 6 CO 0.31 0.00 -0.71 1.03 -3.56 0.00 0.00 178.44 175.51 1siv s ARG 7 N -3.28 0.93 0.24 0.49 0.52 -1.26 -5.10 118.95 111.48 1siv s ARG 7 Ca 0.06 -1.35 -0.32 0.00 -0.52 0.00 0.00 55.73 53.61 1siv s ARG 7 Cb 0.10 -0.44 -0.13 0.00 0.52 0.00 0.00 34.95 35.01 1siv s ARG 7 CO 0.51 0.04 1.58 0.54 0.02 0.00 0.00 175.30 177.98 1siv n ARG 8 N 0.01 2.45 -2.03 3.54 1.74 -1.26 -4.87 116.66 116.24 1siv n ARG 8 Ca -0.12 0.88 -0.32 0.00 -0.77 0.00 0.00 57.85 57.51 1siv n ARG 8 Cb 0.60 -2.64 -0.05 0.00 -1.02 0.00 0.00 32.46 29.35 1siv n ARG 8 CO 0.00 0.00 0.00 -0.35 -1.52 0.00 0.00 177.63 175.76 1siv n PRO 9 N 2.78 1.85 -3.98 5.56 -0.04 -1.26 -4.96 135.00 134.96 1siv n PRO 9 Ca 0.13 -2.52 -0.33 0.00 -0.04 0.00 0.00 63.50 60.73 1siv n PRO 9 Cb 0.33 -3.59 -0.06 0.00 -0.04 0.00 0.00 33.50 30.14 1siv n PRO 9 CO 0.00 0.00 0.00 0.08 -0.04 0.00 0.00 175.50 175.54 1siv s VAL 10 N 9.19 5.16 0.20 0.52 1.01 -1.26 -1.22 120.40 134.00 1siv s VAL 10 Ca 0.65 -0.28 -0.07 0.00 0.00 0.00 0.00 61.98 62.27 1siv s VAL 10 Cb 0.02 -3.40 -0.02 0.00 0.00 0.00 0.00 36.38 32.98 1siv s VAL 10 CO 0.12 0.31 0.29 0.54 0.00 0.00 0.00 175.10 176.37 1siv s VAL 11 N -1.29 0.02 -0.24 2.92 0.11 -0.50 -4.90 120.40 116.52 1siv s VAL 11 Ca 0.26 -1.62 -0.10 0.00 -2.93 0.00 0.00 61.98 57.60 1siv s VAL 11 Cb -0.12 -2.20 -0.05 0.00 -1.53 0.00 0.00 36.38 32.48 1siv s VAL 11 CO 0.18 -0.10 0.14 -0.89 -3.33 0.00 0.00 175.10 171.09 1siv s THR 12 N -4.05 5.13 0.17 5.04 2.01 -1.26 -0.25 115.64 122.43 1siv s THR 12 Ca 0.26 0.10 0.10 0.00 0.31 0.00 0.00 61.69 62.46 1siv s THR 12 Cb 0.03 -3.39 -0.04 0.00 0.01 0.00 0.00 72.50 69.11 1siv s THR 12 CO 0.07 0.35 -0.16 0.00 -0.69 0.00 0.00 174.62 174.19 1siv s ALA 13 N 1.09 2.75 -0.27 7.40 0.00 0.13 -4.48 121.76 128.38 1siv s ALA 13 Ca 0.07 -1.49 -0.04 0.00 0.00 0.00 0.00 51.96 50.50 1siv s ALA 13 Cb -0.14 -0.59 0.02 0.00 0.00 0.00 0.00 23.12 22.41 1siv s ALA 13 CO 0.04 0.49 -0.00 -1.01 0.00 0.00 0.00 175.76 175.28 1siv s HIS 14 N -1.54 3.10 -0.35 0.00 3.76 -0.11 -0.00 115.29 120.15 1siv s HIS 14 Ca 0.22 -1.30 -0.05 0.00 -0.15 0.00 0.00 55.06 53.78 1siv s HIS 14 Cb -0.09 -2.14 0.06 0.00 1.11 0.00 0.00 32.58 31.52 1siv s HIS 14 CO 0.12 -0.66 0.11 0.42 -0.85 0.00 0.00 174.74 173.88 1siv s ILE 15 N 1.40 3.48 -1.49 0.60 1.01 0.24 -0.95 121.20 125.49 1siv s ILE 15 Ca 0.01 -1.42 -0.12 0.00 0.00 0.00 0.00 60.65 59.13 1siv s ILE 15 Cb -0.17 -3.07 0.07 0.00 0.01 0.00 0.00 42.46 39.30 1siv s ILE 15 CO -0.02 -0.29 0.93 -0.62 0.00 0.00 0.00 174.94 174.95 1siv n GLU 16 N 4.72 -5.58 0.00 2.79 -0.58 0.45 -1.41 120.64 121.02 1siv n GLU 16 Ca -0.10 0.64 0.00 0.00 -0.42 0.00 0.00 57.16 57.28 1siv n GLU 16 Cb 0.43 -5.54 0.00 0.00 -0.57 0.00 0.00 31.44 25.76 1siv n GLU 16 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1siv n GLY 17 N -1.67 2.74 3.70 0.62 0.00 -1.26 -5.04 105.19 104.29 1siv n GLY 17 Ca 0.02 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.64 1siv n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1siv s GLN 18 N -0.73 4.38 0.29 1.61 -0.21 -0.50 -4.99 119.66 119.52 1siv s GLN 18 Ca 0.00 0.81 -0.29 0.00 0.02 0.00 0.00 55.36 55.90 1siv s GLN 18 Cb 0.00 -3.48 -0.10 0.00 1.00 0.00 0.00 33.01 30.43 1siv s GLN 18 CO 0.00 -0.01 1.34 -1.25 -2.12 0.00 0.00 175.29 173.25 1siv s PRO 19 N 1.09 4.33 -0.05 2.91 0.04 -1.26 -0.59 135.00 141.47 1siv s PRO 19 Ca 0.35 2.22 -0.06 0.00 0.04 0.00 0.00 61.00 63.55 1siv s PRO 19 Cb -0.17 -3.10 0.01 0.00 0.04 0.00 0.00 34.50 31.29 1siv s PRO 19 CO 0.16 -0.26 0.16 0.54 0.04 0.00 0.00 177.00 177.63 1siv s VAL 20 N -0.68 0.01 0.10 -0.36 0.11 0.99 -4.93 120.40 115.65 1siv s VAL 20 Ca 0.53 -0.12 -0.25 0.00 -2.93 0.00 0.00 61.98 59.21 1siv s VAL 20 Cb -0.40 -0.27 -0.07 0.00 -1.53 0.00 0.00 36.38 34.11 1siv s VAL 20 CO 0.49 -0.07 0.75 -1.61 -3.33 0.00 0.00 175.10 171.33 1siv s GLU 21 N -0.17 4.50 -0.01 1.54 0.41 -1.26 -0.69 118.70 123.02 1siv s GLU 21 Ca -0.03 1.08 0.01 0.00 -0.41 0.00 0.00 54.97 55.62 1siv s GLU 21 Cb -0.02 -3.31 0.00 0.00 -1.78 0.00 0.00 34.13 29.02 1siv s GLU 21 CO 0.00 0.44 -0.03 0.54 -0.49 0.00 0.00 175.26 175.73 1siv s VAL 22 N -0.63 0.24 -0.04 2.63 0.11 0.66 -4.48 120.40 118.89 1siv s VAL 22 Ca 0.36 -0.09 -0.20 0.00 -2.93 0.00 0.00 61.98 59.12 1siv s VAL 22 Cb -0.22 -0.23 -0.05 0.00 -1.53 0.00 0.00 36.38 34.35 1siv s VAL 22 CO 0.24 0.09 0.56 -0.22 -3.33 0.00 0.00 175.10 172.44 1siv s LEU 23 N 0.15 4.38 -0.51 2.54 2.96 0.36 -1.41 118.68 127.15 1siv s LEU 23 Ca -0.01 1.06 -0.25 0.00 -0.22 0.00 0.00 54.13 54.71 1siv s LEU 23 Cb -0.04 -2.85 0.03 0.00 0.50 0.00 0.00 46.19 43.83 1siv s LEU 23 CO -0.00 0.08 0.96 -0.76 -1.32 0.00 0.00 176.35 175.31 1siv s LEU 24 N 0.01 3.99 -0.32 -0.68 1.02 -0.36 -1.32 118.68 121.01 1siv s LEU 24 Ca 0.30 -0.07 -0.04 0.00 0.02 0.00 0.00 54.13 54.34 1siv s LEU 24 Cb -0.17 -3.05 0.05 0.00 0.02 0.00 0.00 46.19 43.04 1siv s LEU 24 CO 0.15 -1.17 0.05 -0.62 0.02 0.00 0.00 176.35 174.79 1siv s ASP 25 N 2.57 5.08 0.28 2.29 -1.08 -0.12 -4.80 116.67 120.89 1siv s ASP 25 Ca 0.35 -1.27 0.25 0.00 -0.52 0.00 0.00 52.55 51.37 1siv s ASP 25 Cb -0.11 -1.78 0.94 0.00 -1.46 0.00 0.00 42.92 40.51 1siv s ASP 25 CO 0.23 -0.30 1.75 0.71 0.52 0.00 0.00 175.17 178.08 1siv h THR 26 N 6.35 0.00 -0.05 1.71 1.35 -1.94 -2.55 112.91 117.77 1siv h THR 26 Ca -0.21 -0.36 0.00 0.00 -0.55 0.00 0.00 66.41 65.29 1siv h THR 26 Cb 1.07 1.20 0.00 0.00 -1.73 0.00 0.00 68.15 68.69 1siv h THR 26 CO 0.57 0.00 0.00 0.61 -0.25 0.00 0.00 175.52 176.45 1siv n GLY 27 N 0.43 0.13 3.54 5.82 0.00 -1.26 -4.83 105.19 109.02 1siv n GLY 27 Ca 0.03 -0.46 -0.35 0.00 0.00 0.00 0.00 46.02 45.24 1siv n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1siv s ALA 28 N -1.96 3.24 0.16 4.61 0.00 -0.96 -4.98 121.76 121.87 1siv s ALA 28 Ca 0.36 -0.89 0.03 0.00 0.00 0.00 0.00 51.96 51.46 1siv s ALA 28 Cb 0.20 -1.90 -0.01 0.00 0.00 0.00 0.00 23.12 21.41 1siv s ALA 28 CO 0.32 -0.04 1.38 -0.44 0.00 0.00 0.00 175.76 176.97 1siv h ASP 29 N 7.23 0.25 -0.46 0.00 3.32 -1.89 0.67 116.42 125.54 1siv h ASP 29 Ca -0.36 -0.20 -0.68 0.00 0.02 0.00 0.00 57.03 55.81 1siv h ASP 29 Cb 1.18 -0.08 -0.13 0.00 0.22 0.00 0.00 39.33 40.52 1siv h ASP 29 CO 0.64 1.01 -0.52 -1.81 -1.72 0.00 0.00 179.24 176.84 1siv s ASP 30 N -6.92 4.12 -0.22 6.45 1.01 -1.26 -3.65 116.67 116.21 1siv s ASP 30 Ca -0.03 -1.63 -0.02 0.00 0.71 0.00 0.00 52.55 51.58 1siv s ASP 30 Cb 0.10 0.45 0.01 0.00 1.01 0.00 0.00 42.92 44.49 1siv s ASP 30 CO 0.83 -0.83 -0.09 -0.44 0.21 0.00 0.00 175.17 174.85 1siv s SER 31 N -3.87 4.00 -0.04 0.27 0.01 -1.26 -3.02 113.70 109.78 1siv s SER 31 Ca 0.08 -0.55 0.06 0.00 1.31 0.00 0.00 55.95 56.85 1siv s SER 31 Cb 0.02 -1.66 -0.02 0.00 0.21 0.00 0.00 66.02 64.57 1siv s SER 31 CO 0.04 -0.04 -0.21 -0.63 0.41 0.00 0.00 173.24 172.82 1siv s ILE 32 N 1.40 2.46 0.05 1.44 1.09 -0.81 -0.69 121.20 126.14 1siv s ILE 32 Ca 0.05 -0.95 0.02 0.00 -1.10 0.00 0.00 60.65 58.67 1siv s ILE 32 Cb -0.14 -1.91 -0.03 0.00 -1.06 0.00 0.00 42.46 39.32 1siv s ILE 32 CO -0.06 0.58 -0.08 0.54 -0.10 0.00 0.00 174.94 175.82 1siv s VAL 33 N -0.55 0.62 0.12 2.92 0.11 0.12 -0.47 120.40 123.27 1siv s VAL 33 Ca 0.08 -1.23 0.06 0.00 -2.93 0.00 0.00 61.98 57.96 1siv s VAL 33 Cb -0.11 -0.81 -0.04 0.00 -1.53 0.00 0.00 36.38 33.90 1siv s VAL 33 CO 0.00 -0.44 -0.14 -0.89 -3.33 0.00 0.00 175.10 170.30 1siv s THR 34 N -1.70 1.36 0.00 5.04 2.01 -1.26 -1.22 115.64 119.87 1siv s THR 34 Ca -0.06 -1.73 0.00 0.00 0.31 0.00 0.00 61.69 60.21 1siv s THR 34 Cb -0.08 -1.55 0.00 0.00 0.01 0.00 0.00 72.50 70.88 1siv s THR 34 CO -0.00 -0.41 0.00 0.61 -0.69 0.00 0.00 174.62 174.13 1siv n GLY 35 N 0.52 0.60 3.15 4.40 0.00 -1.26 -5.00 105.19 107.60 1siv n GLY 35 Ca -0.15 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.61 1siv n GLY 35 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1siv s ILE 36 N -2.38 1.39 -0.20 -0.61 1.01 -1.26 -5.11 121.20 114.04 1siv s ILE 36 Ca 0.00 -0.73 -0.05 0.00 0.00 0.00 0.00 60.65 59.87 1siv s ILE 36 Cb 0.00 -1.18 -0.02 0.00 0.01 0.00 0.00 42.46 41.27 1siv s ILE 36 CO 0.00 0.40 -0.00 -0.70 0.00 0.00 0.00 174.94 174.64 1siv s GLU 37 N -0.21 3.62 0.00 2.79 -6.30 -1.26 -4.96 118.70 112.38 1siv s GLU 37 Ca 0.02 -0.52 0.25 0.00 -2.50 0.00 0.00 54.97 52.22 1siv s GLU 37 Cb -0.09 -3.08 0.44 0.00 0.00 0.00 0.00 34.13 31.41 1siv s GLU 37 CO 0.01 0.01 1.36 1.28 0.02 0.00 0.00 175.26 177.94 1siv n LEU 38 N 4.24 1.08 0.00 2.70 7.99 -1.26 -5.09 117.00 126.66 1siv n LEU 38 Ca -0.17 -0.32 0.00 0.00 -0.01 0.00 0.00 56.01 55.51 1siv n LEU 38 Cb 0.52 -0.12 0.00 0.00 -0.11 0.00 0.00 43.42 43.71 1siv n LEU 38 CO 0.31 0.22 0.00 0.61 -1.51 0.00 0.00 177.39 177.02 1siv n GLY 39 N 1.41 0.43 0.09 -0.72 0.00 -1.26 -4.87 105.19 100.27 1siv n GLY 39 Ca 0.09 -2.32 0.13 0.00 0.00 0.00 0.00 46.02 43.92 1siv n GLY 39 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1siv n PRO 40 N -0.37 0.24 -3.59 1.61 -0.04 -1.26 -4.79 135.00 126.79 1siv n PRO 40 Ca 0.00 0.17 -0.41 0.00 -0.04 0.00 0.00 63.50 63.22 1siv n PRO 40 Cb 0.00 -1.75 -0.11 0.00 -0.04 0.00 0.00 33.50 31.60 1siv n PRO 40 CO 0.00 0.00 0.00 -1.01 -0.04 0.00 0.00 175.50 174.45 1siv s HIS 41 N -3.10 3.25 0.36 0.54 3.76 -1.26 -4.99 115.29 113.85 1siv s HIS 41 Ca 0.10 -1.00 -0.14 0.00 -0.15 0.00 0.00 55.06 53.88 1siv s HIS 41 Cb 0.13 -2.47 0.04 0.00 1.11 0.00 0.00 32.58 31.39 1siv s HIS 41 CO 0.61 -0.66 0.71 1.52 -0.85 0.00 0.00 174.74 176.06 1siv s TYR 42 N 1.55 0.28 -0.13 1.40 -0.85 -1.26 -4.75 117.35 113.58 1siv s TYR 42 Ca 0.02 -0.83 0.02 0.00 -0.52 0.00 0.00 57.07 55.76 1siv s TYR 42 Cb -0.19 0.62 0.01 0.00 0.38 0.00 0.00 41.96 42.77 1siv s TYR 42 CO 0.06 -1.42 -0.19 0.99 -1.52 0.00 0.00 175.55 173.47 1siv s THR 43 N -2.73 1.85 0.29 -3.49 2.01 -0.93 -4.90 115.64 107.74 1siv s THR 43 Ca 0.18 -0.85 -0.30 0.00 0.31 0.00 0.00 61.69 61.04 1siv s THR 43 Cb -0.04 -1.65 -0.13 0.00 0.01 0.00 0.00 72.50 70.69 1siv s THR 43 CO 0.12 0.51 1.34 -0.81 -0.69 0.00 0.00 174.62 175.09 1siv n PRO 44 N 4.16 2.06 -4.08 4.92 -0.04 -1.26 -0.67 135.00 140.08 1siv n PRO 44 Ca -0.20 0.73 -0.11 0.00 -0.04 0.00 0.00 63.50 63.88 1siv n PRO 44 Cb 0.51 -2.34 -0.06 0.00 -0.04 0.00 0.00 33.50 31.57 1siv n PRO 44 CO 0.00 0.00 0.00 0.21 -0.04 0.00 0.00 175.50 175.67 1siv s LYS 45 N -1.13 1.53 -0.01 0.54 2.47 -0.18 -4.90 119.74 118.05 1siv s LYS 45 Ca 0.62 -1.48 0.03 0.00 -1.56 0.00 0.00 55.97 53.57 1siv s LYS 45 Cb -0.61 0.40 -0.00 0.00 -1.46 0.00 0.00 37.83 36.16 1siv s LYS 45 CO 0.56 -0.60 -0.09 -1.50 0.16 0.00 0.00 175.35 173.88 1siv s ILE 46 N -3.84 0.72 0.04 5.43 1.10 -1.26 -0.41 121.20 122.98 1siv s ILE 46 Ca 0.29 -0.37 0.03 0.00 -0.51 0.00 0.00 60.65 60.10 1siv s ILE 46 Cb 0.02 -0.62 -0.02 0.00 0.15 0.00 0.00 42.46 41.99 1siv s ILE 46 CO 0.13 0.21 -0.10 0.68 -2.11 0.00 0.00 174.94 173.75 1siv s VAL 47 N -0.07 0.74 0.35 4.00 -7.23 -0.77 -4.93 120.40 112.49 1siv s VAL 47 Ca 0.01 -0.99 0.03 0.00 -1.81 0.00 0.00 61.98 59.22 1siv s VAL 47 Cb -0.05 -0.74 -0.05 0.00 0.56 0.00 0.00 36.38 36.10 1siv s VAL 47 CO -0.00 -0.21 0.08 -0.83 -0.31 0.00 0.00 175.10 173.83 1siv s GLY 48 N -1.33 2.22 0.00 2.32 0.00 -1.26 -0.80 107.32 108.47 1siv s GLY 48 Ca -0.05 -1.76 0.00 0.00 0.00 0.00 0.00 44.72 42.92 1siv s GLY 48 CO 0.01 -1.80 0.00 0.61 0.00 0.00 0.00 173.10 171.92 1siv n GLY 49 N -0.74 1.25 3.72 0.20 0.00 0.70 -4.95 105.19 105.37 1siv n GLY 49 Ca -0.03 -0.28 -0.42 0.00 0.00 0.00 0.00 46.02 45.29 1siv n GLY 49 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1siv s ILE 50 N -1.01 2.62 0.00 -0.61 -1.09 -1.26 -2.77 121.20 117.08 1siv s ILE 50 Ca 0.00 0.46 0.00 0.00 -2.23 0.00 0.00 60.65 58.88 1siv s ILE 50 Cb 0.00 -3.29 0.00 0.00 -1.58 0.00 0.00 42.46 37.59 1siv s ILE 50 CO 0.00 0.04 0.00 0.61 -1.23 0.00 0.00 174.94 174.36 1siv n GLY 51 N 3.47 3.04 0.00 6.18 0.00 -1.26 -4.94 105.19 111.68 1siv n GLY 51 Ca 0.13 -0.84 0.00 0.00 0.00 0.00 0.00 46.02 45.30 1siv n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1siv n GLY 52 N 0.00 -0.04 3.39 -0.02 0.00 -1.12 -5.12 105.19 102.29 1siv n GLY 52 Ca 0.00 -0.92 -0.20 0.00 0.00 0.00 0.00 46.02 44.90 1siv n GLY 52 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1siv s PHE 53 N -4.00 1.89 0.16 1.61 -0.12 -1.26 -0.22 117.98 116.04 1siv s PHE 53 Ca 0.00 -0.53 0.02 0.00 -0.05 0.00 0.00 56.93 56.37 1siv s PHE 53 Cb 0.00 -0.90 -0.05 0.00 -0.63 0.00 0.00 43.02 41.45 1siv s PHE 53 CO 0.00 0.43 -0.02 0.96 -0.05 0.00 0.00 175.22 176.54 1siv s ILE 54 N -2.87 0.72 -0.02 -4.49 -4.36 0.02 -4.96 121.20 105.25 1siv s ILE 54 Ca 0.25 -1.98 -0.14 0.00 -0.26 0.00 0.00 60.65 58.52 1siv s ILE 54 Cb -0.01 -2.01 -0.05 0.00 1.25 0.00 0.00 42.46 41.64 1siv s ILE 54 CO 0.10 -0.58 0.39 0.20 0.24 0.00 0.00 174.94 175.29 1siv s ASN 55 N -3.15 6.75 0.17 4.36 -0.87 -1.26 -1.84 114.94 119.11 1siv s ASN 55 Ca 0.21 0.90 0.04 0.00 -1.57 0.00 0.00 52.86 52.43 1siv s ASN 55 Cb 0.06 -2.24 -0.05 0.00 -0.02 0.00 0.00 41.25 39.00 1siv s ASN 55 CO 0.02 0.30 -0.05 0.42 -2.57 0.00 0.00 177.10 175.22 1siv s THR 56 N -0.89 1.01 -0.25 1.60 -4.23 0.45 -4.45 115.64 108.88 1siv s THR 56 Ca 0.23 -2.03 -0.02 0.00 -1.18 0.00 0.00 61.69 58.69 1siv s THR 56 Cb -0.16 -2.04 0.02 0.00 1.34 0.00 0.00 72.50 71.67 1siv s THR 56 CO 0.12 -0.58 -0.05 -0.54 -0.54 0.00 0.00 174.62 173.03 1siv s LYS 57 N -3.82 2.86 -0.18 3.99 1.02 -0.26 -1.01 119.74 122.34 1siv s LYS 57 Ca 0.21 -0.96 -0.17 0.00 0.02 0.00 0.00 55.97 55.07 1siv s LYS 57 Cb 0.04 -3.01 -0.04 0.00 -0.52 0.00 0.00 37.83 34.30 1siv s LYS 57 CO 0.03 -0.40 0.43 -2.00 -0.92 0.00 0.00 175.35 172.49 1siv s GLU 58 N 1.34 4.23 0.06 1.68 2.12 0.15 -0.39 118.70 127.89 1siv s GLU 58 Ca 0.00 0.29 0.09 0.00 0.36 0.00 0.00 54.97 55.72 1siv s GLU 58 Cb -0.17 -3.50 -0.03 0.00 0.26 0.00 0.00 34.13 30.69 1siv s GLU 58 CO -0.04 0.02 -0.26 0.71 -0.54 0.00 0.00 175.26 175.15 1siv s TYR 59 N 1.11 2.33 0.26 5.30 1.51 0.38 -2.18 117.35 126.06 1siv s TYR 59 Ca 0.21 -0.40 0.11 0.00 -1.01 0.00 0.00 57.07 55.98 1siv s TYR 59 Cb -0.15 -1.37 -0.05 0.00 -0.11 0.00 0.00 41.96 40.29 1siv s TYR 59 CO 0.08 0.17 -0.14 0.15 -1.11 0.00 0.00 175.55 174.70 1siv s LYS 60 N -1.39 1.87 -1.45 -0.62 -0.14 -1.26 -1.89 119.74 114.86 1siv s LYS 60 Ca 0.12 -1.59 -0.07 0.00 -1.36 0.00 0.00 55.97 53.07 1siv s LYS 60 Cb -0.10 -1.93 0.01 0.00 -1.68 0.00 0.00 37.83 34.13 1siv s LYS 60 CO 0.03 0.36 0.93 -1.71 -0.76 0.00 0.00 175.35 174.20 1siv n ASN 61 N -0.53 -6.29 -4.69 2.83 2.85 -1.16 -4.94 115.26 103.33 1siv n ASN 61 Ca -0.07 -0.43 -0.41 0.00 -0.11 0.00 0.00 54.58 53.57 1siv n ASN 61 Cb 0.59 -5.00 -0.04 0.00 1.24 0.00 0.00 39.78 36.56 1siv n ASN 61 CO 0.00 0.00 0.00 -0.69 -2.11 0.00 0.00 177.26 174.46 1siv s VAL 62 N -3.26 4.96 -0.28 3.44 1.01 -0.23 -4.74 120.40 121.31 1siv s VAL 62 Ca 0.46 1.51 -0.29 0.00 0.00 0.00 0.00 61.98 63.67 1siv s VAL 62 Cb -0.20 -4.08 0.00 0.00 0.00 0.00 0.00 36.38 32.10 1siv s VAL 62 CO 0.57 0.13 1.27 -0.54 0.00 0.00 0.00 175.10 176.53 1siv s LYS 63 N 1.58 3.98 -0.00 2.72 1.02 -1.26 -0.19 119.74 127.60 1siv s LYS 63 Ca 0.37 1.30 0.03 0.00 0.02 0.00 0.00 55.97 57.69 1siv s LYS 63 Cb -0.17 -3.85 -0.01 0.00 -0.52 0.00 0.00 37.83 33.29 1siv s LYS 63 CO 0.15 -1.03 -0.09 -1.50 -0.92 0.00 0.00 175.35 171.96 1siv s ILE 64 N 4.16 0.70 -0.18 2.17 1.10 -0.55 -0.41 121.20 128.18 1siv s ILE 64 Ca 0.55 -0.42 0.01 0.00 -0.51 0.00 0.00 60.65 60.28 1siv s ILE 64 Cb -0.17 -0.60 0.02 0.00 0.15 0.00 0.00 42.46 41.86 1siv s ILE 64 CO 0.21 0.17 -0.19 -1.61 -2.11 0.00 0.00 174.94 171.42 1siv s GLU 65 N -0.28 3.03 0.03 3.50 2.02 -0.13 -0.81 118.70 126.07 1siv s GLU 65 Ca 0.03 -0.81 -0.02 0.00 0.02 0.00 0.00 54.97 54.19 1siv s GLU 65 Cb -0.04 -2.61 -0.03 0.00 0.10 0.00 0.00 34.13 31.56 1siv s GLU 65 CO -0.00 -0.20 -0.00 0.08 0.02 0.00 0.00 175.26 175.16 1siv s VAL 66 N 1.29 0.16 -1.30 2.63 1.01 -0.37 -0.93 120.40 122.87 1siv s VAL 66 Ca 0.05 -1.28 -0.11 0.00 0.00 0.00 0.00 61.98 60.64 1siv s VAL 66 Cb -0.13 -0.86 0.11 0.00 0.00 0.00 0.00 36.38 35.49 1siv s VAL 66 CO -0.12 -0.71 0.27 0.18 0.00 0.00 0.00 175.10 174.73 1siv n LEU 67 N 0.87 -0.65 0.00 3.92 7.99 -1.26 0.34 117.00 128.20 1siv n LEU 67 Ca -0.19 -0.94 0.00 0.00 -0.01 0.00 0.00 56.01 54.87 1siv n LEU 67 Cb 0.58 -1.19 0.00 0.00 -0.11 0.00 0.00 43.42 42.70 1siv n LEU 67 CO 0.24 0.18 0.00 0.61 -1.51 0.00 0.00 177.39 176.91 1siv n GLY 68 N -1.41 0.70 3.59 -0.72 0.00 -1.26 -5.00 105.19 101.09 1siv n GLY 68 Ca -0.04 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.70 1siv n GLY 68 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1siv s LYS 69 N -0.30 2.17 -0.18 1.61 1.02 0.15 -5.12 119.74 119.09 1siv s LYS 69 Ca 0.00 -1.11 -0.01 0.00 0.02 0.00 0.00 55.97 54.87 1siv s LYS 69 Cb 0.00 -2.28 -0.00 0.00 -0.52 0.00 0.00 37.83 35.03 1siv s LYS 69 CO 0.00 0.48 -0.12 1.03 -0.92 0.00 0.00 175.35 175.82 1siv s ARG 70 N -2.54 3.27 0.12 1.68 0.52 -1.26 -1.24 118.95 119.49 1siv s ARG 70 Ca 0.24 -0.71 0.03 0.00 -0.52 0.00 0.00 55.73 54.76 1siv s ARG 70 Cb -0.10 -2.75 -0.04 0.00 0.52 0.00 0.00 34.95 32.58 1siv s ARG 70 CO 0.15 -0.06 -0.07 0.96 0.02 0.00 0.00 175.30 176.30 1siv s ILE 71 N 1.03 0.85 0.02 1.52 -4.36 0.01 -5.00 121.20 115.27 1siv s ILE 71 Ca -0.01 -1.98 0.05 0.00 -0.26 0.00 0.00 60.65 58.45 1siv s ILE 71 Cb -0.15 -1.76 -0.03 0.00 1.25 0.00 0.00 42.46 41.77 1siv s ILE 71 CO -0.02 -0.81 -0.10 -0.54 0.24 0.00 0.00 174.94 173.70 1siv s LYS 72 N -3.81 2.40 0.06 0.37 3.01 -1.26 -1.49 119.74 119.02 1siv s LYS 72 Ca 0.14 -0.81 -0.07 0.00 -1.01 0.00 0.00 55.97 54.22 1siv s LYS 72 Cb 0.04 -2.40 0.03 0.00 -1.01 0.00 0.00 37.83 34.49 1siv s LYS 72 CO -0.03 0.58 0.35 0.41 0.51 0.00 0.00 175.35 177.17 1siv n GLY 73 N 1.52 1.07 3.73 -3.33 0.00 0.74 -4.84 105.19 104.07 1siv n GLY 73 Ca -0.15 -1.00 -0.35 0.00 0.00 0.00 0.00 46.02 44.52 1siv n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1siv s THR 74 N -2.40 5.23 0.05 2.61 2.01 -1.26 -1.07 115.64 120.80 1siv s THR 74 Ca 0.08 0.12 0.04 0.00 0.31 0.00 0.00 61.69 62.23 1siv s THR 74 Cb -0.01 -3.35 -0.02 0.00 0.01 0.00 0.00 72.50 69.13 1siv s THR 74 CO 0.02 0.48 -0.11 -0.63 -0.69 0.00 0.00 174.62 173.69 1siv s ILE 75 N 0.07 0.88 0.04 1.82 1.01 -0.79 -4.61 121.20 119.62 1siv s ILE 75 Ca 0.08 -1.04 0.07 0.00 0.00 0.00 0.00 60.65 59.76 1siv s ILE 75 Cb -0.12 -0.85 -0.03 0.00 0.01 0.00 0.00 42.46 41.47 1siv s ILE 75 CO -0.00 -0.16 -0.17 -0.04 0.00 0.00 0.00 174.94 174.56 1siv s MET 76 N -1.35 2.10 -0.03 2.79 -1.94 0.13 -0.47 119.30 120.53 1siv s MET 76 Ca -0.03 -0.97 0.04 0.00 -1.71 0.00 0.00 55.69 53.02 1siv s MET 76 Cb -0.09 -2.20 -0.03 0.00 2.01 0.00 0.00 34.83 34.52 1siv s MET 76 CO 0.01 0.54 -0.13 0.99 -0.01 0.00 0.00 175.02 176.43 1siv s THR 77 N -0.93 3.20 0.00 2.05 2.01 0.47 0.14 115.64 122.58 1siv s THR 77 Ca 0.15 -0.75 0.00 0.00 0.31 0.00 0.00 61.69 61.39 1siv s THR 77 Cb -0.11 -2.29 0.00 0.00 0.01 0.00 0.00 72.50 70.11 1siv s THR 77 CO 0.05 0.53 0.00 0.61 -0.69 0.00 0.00 174.62 175.13 1siv n GLY 78 N 2.10 1.56 2.95 4.40 0.00 -0.36 -1.11 105.19 114.73 1siv n GLY 78 Ca -0.17 -0.88 -0.06 0.00 0.00 0.00 0.00 46.02 44.91 1siv n GLY 78 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1siv n ASP 79 N 0.00 -0.43 -4.35 1.61 5.75 -1.26 -4.23 116.55 113.65 1siv n ASP 79 Ca 0.00 -0.86 -0.32 0.00 -0.01 0.00 0.00 54.79 53.59 1siv n ASP 79 Cb 0.00 -0.10 -0.15 0.00 -1.03 0.00 0.00 41.12 39.84 1siv n ASP 79 CO 0.00 0.00 0.00 0.28 -0.11 0.00 0.00 177.20 177.37 1siv s THR 80 N 3.19 2.69 0.62 2.12 -1.32 -1.26 -5.02 115.64 116.66 1siv s THR 80 Ca 0.09 -0.81 0.36 0.00 -1.21 0.00 0.00 61.69 60.12 1siv s THR 80 Cb 0.02 -2.07 0.39 0.00 -1.51 0.00 0.00 72.50 69.33 1siv s THR 80 CO 0.05 0.55 2.30 1.55 -2.21 0.00 0.00 174.62 176.86 1siv h PRO 81 N 6.30 0.00 -3.33 7.08 0.13 -1.99 -3.44 132.00 136.74 1siv h PRO 81 Ca -0.30 0.00 -0.14 0.00 -0.87 0.00 0.00 66.00 64.69 1siv h PRO 81 Cb 1.20 0.00 -0.21 0.00 0.13 0.00 0.00 31.00 32.12 1siv h PRO 81 CO 0.51 0.00 -0.41 -1.50 -0.23 0.00 0.00 178.00 176.37 1siv s ILE 82 N -4.44 0.07 -0.02 -3.56 2.07 -1.26 -5.14 121.20 108.92 1siv s ILE 82 Ca -0.05 -0.59 -0.23 0.00 -1.41 0.00 0.00 60.65 58.37 1siv s ILE 82 Cb 0.14 -0.49 -0.04 0.00 0.13 0.00 0.00 42.46 42.20 1siv s ILE 82 CO 0.49 -0.32 0.71 0.20 -1.91 0.00 0.00 174.94 174.11 1siv s ASN 83 N -1.31 7.06 -0.05 4.50 0.01 -1.26 -4.83 114.94 119.07 1siv s ASN 83 Ca -0.14 1.27 0.06 0.00 -0.71 0.00 0.00 52.86 53.34 1siv s ASN 83 Cb -0.07 -2.42 -0.02 0.00 0.41 0.00 0.00 41.25 39.15 1siv s ASN 83 CO 0.02 -0.04 -0.22 -0.63 -1.51 0.00 0.00 177.10 174.72 1siv s ILE 84 N 0.37 2.36 -0.32 0.60 1.01 0.38 -0.49 121.20 125.12 1siv s ILE 84 Ca 0.37 -0.97 0.01 0.00 0.00 0.00 0.00 60.65 60.05 1siv s ILE 84 Cb -0.19 -1.87 0.07 0.00 0.01 0.00 0.00 42.46 40.49 1siv s ILE 84 CO 0.20 0.57 0.02 -0.36 0.00 0.00 0.00 174.94 175.37 1siv s PHE 85 N -0.38 3.44 0.40 3.97 0.40 -0.43 -1.93 117.98 123.45 1siv s PHE 85 Ca 0.03 -2.35 -0.04 0.00 -0.60 0.00 0.00 56.93 53.97 1siv s PHE 85 Cb -0.12 -2.44 0.09 0.00 0.51 0.00 0.00 43.02 41.06 1siv s PHE 85 CO 0.02 -0.89 0.55 0.41 0.70 0.00 0.00 175.22 176.01 1siv n GLY 86 N 4.48 -0.39 0.30 4.36 0.00 -1.17 -0.95 105.19 111.83 1siv n GLY 86 Ca -0.08 -1.83 0.10 0.00 0.00 0.00 0.00 46.02 44.22 1siv n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 1siv h ARG 87 N 0.00 0.17 -0.50 1.61 3.08 -0.98 -1.58 114.38 116.18 1siv h ARG 87 Ca -0.18 -0.01 -0.03 0.00 0.07 0.00 0.00 59.98 59.83 1siv h ARG 87 Cb 0.56 -0.04 -0.02 0.00 0.08 0.00 0.00 29.97 30.55 1siv h ARG 87 CO 0.15 0.11 0.18 -2.95 -1.07 0.00 0.00 179.97 176.39 1siv h ASN 88 N 0.17 0.66 0.47 7.04 7.08 -1.81 0.11 115.58 129.31 1siv h ASN 88 Ca 0.11 -0.09 -0.30 0.00 -3.08 0.00 0.00 56.30 52.95 1siv h ASN 88 Cb 0.24 -0.17 -0.04 0.00 -2.08 0.00 0.00 38.32 36.26 1siv h ASN 88 CO -0.02 0.62 -1.70 -0.07 -2.08 0.00 0.00 177.43 174.18 1siv h LEU 89 N 0.71 0.06 -1.20 6.14 3.38 -1.66 -3.15 115.31 119.59 1siv h LEU 89 Ca 0.17 -0.13 -0.08 0.00 0.09 0.00 0.00 57.88 57.93 1siv h LEU 89 Cb 0.18 -0.02 -0.01 0.00 0.09 0.00 0.00 40.66 40.90 1siv h LEU 89 CO -0.01 1.11 -0.35 -0.07 0.09 0.00 0.00 178.44 179.21 1siv h LEU 90 N 0.01 0.09 -0.15 1.67 3.38 -1.15 -1.19 115.31 117.97 1siv h LEU 90 Ca -0.29 -0.03 -0.17 0.00 0.09 0.00 0.00 57.88 57.49 1siv h LEU 90 Cb 2.00 -0.02 0.01 0.00 0.09 0.00 0.00 40.66 42.74 1siv h LEU 90 CO 0.09 0.44 -0.56 0.71 0.09 0.00 0.00 178.44 179.21 1siv h THR 91 N 0.08 1.33 -0.58 0.22 1.35 -1.07 -0.93 112.91 113.32 1siv h THR 91 Ca 0.01 -1.82 0.10 0.00 -0.55 0.00 0.00 66.41 64.15 1siv h THR 91 Cb 0.66 2.04 -0.03 0.00 -1.73 0.00 0.00 68.15 69.09 1siv h THR 91 CO 0.05 0.56 0.39 0.00 -0.25 0.00 0.00 175.52 176.27 1siv h ALA 92 N 0.53 2.06 -0.00 6.62 0.00 -1.35 0.24 119.26 127.35 1siv h ALA 92 Ca -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.87 1siv h ALA 92 Cb 1.19 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.91 1siv h ALA 92 CO 0.12 -0.19 -0.17 1.28 0.00 0.00 0.00 179.25 180.28 1siv n LEU 93 N -4.46 0.43 -2.13 0.00 7.99 -0.51 -4.94 117.00 113.37 1siv n LEU 93 Ca 0.09 0.08 -0.12 0.00 -0.01 0.00 0.00 56.01 56.05 1siv n LEU 93 Cb 0.39 -0.25 0.04 0.00 -0.11 0.00 0.00 43.42 43.49 1siv n LEU 93 CO 0.34 0.09 0.12 0.61 -1.51 0.00 0.00 177.39 177.04 1siv n GLY 94 N 1.36 0.16 3.90 -0.72 0.00 0.83 -5.02 105.19 105.70 1siv n GLY 94 Ca 0.11 -0.19 -0.31 0.00 0.00 0.00 0.00 46.02 45.63 1siv n GLY 94 CO 0.00 0.00 0.00 -0.29 0.00 0.00 0.00 173.32 173.03 1siv s MET 95 N -5.56 3.62 0.06 1.61 0.00 -0.38 -5.04 119.30 113.61 1siv s MET 95 Ca 0.27 -0.08 -0.05 0.00 0.00 0.00 0.00 55.69 55.83 1siv s MET 95 Cb -0.12 -2.81 -0.02 0.00 0.00 0.00 0.00 34.83 31.88 1siv s MET 95 CO 0.38 0.43 0.09 -1.54 0.00 0.00 0.00 175.02 174.37 1siv s SER 96 N -2.57 0.26 -0.10 1.11 1.04 -1.26 -4.71 113.70 107.46 1siv s SER 96 Ca 0.42 -0.74 -0.08 0.00 0.48 0.00 0.00 55.95 56.03 1siv s SER 96 Cb -0.12 0.26 -0.04 0.00 0.10 0.00 0.00 66.02 66.22 1siv s SER 96 CO 0.25 -0.62 0.18 -0.22 0.98 0.00 0.00 173.24 173.81 1siv s LEU 97 N -2.67 4.40 0.03 2.42 2.96 -1.26 -5.08 118.68 119.48 1siv s LEU 97 Ca 0.03 0.53 -0.00 0.00 -0.22 0.00 0.00 54.13 54.47 1siv s LEU 97 Cb 0.04 -2.15 -0.02 0.00 0.50 0.00 0.00 46.19 44.56 1siv s LEU 97 CO -0.09 0.40 -0.03 0.20 -1.32 0.00 0.00 176.35 175.51 1siv s ASN 98 N -1.06 0.30 0.00 3.68 0.01 -1.26 -5.29 114.94 111.32 1siv s ASN 98 Ca 0.16 -0.62 0.00 0.00 -0.71 0.00 0.00 52.86 51.70 1siv s ASN 98 Cb -0.13 0.12 0.00 0.00 0.41 0.00 0.00 41.25 41.66 1siv s ASN 98 CO 0.05 -0.37 0.15 -0.11 -1.51 0.00 0.00 177.10 175.31